Chemical Components in the PDB

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W5D : Summary

Code

W5D

One-letter code

X

Molecule name

4-(1,4-oxazonan-4-yl)-7H-pyrrolo[2,3-d]pyrimidine

Systematic names

ProgramVersionName
ACDLabs 12.01 4-(1,4-oxazonan-4-yl)-7H-pyrrolo[2,3-d]pyrimidine
OpenEye OEToolkits 2.0.7 4-(7~{H}-pyrrolo[2,3-d]pyrimidin-4-yl)-1,4-oxazonane

Formula

C13 H18 N4 O

Formal charge

0

Molecular weight

246.308 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 c2(c1ccnc1ncn2)N3CCOCCCCC3
SMILES CACTVS 3.385 C1CCOCCN(CC1)c2ncnc3[nH]ccc23
SMILES OpenEye OEToolkits 2.0.7 c1c[nH]c2c1c(ncn2)N3CCCCCOCC3
Canonical SMILES CACTVS 3.385 C1CCOCCN(CC1)c2ncnc3[nH]ccc23
Canonical SMILES OpenEye OEToolkits 2.0.7 c1c[nH]c2c1c(ncn2)N3CCCCCOCC3

IUPAC InChI

InChI=1S/C13H18N4O/c1-2-6-17(7-9-18-8-3-1)13-11-4-5-14-12(11)15-10-16-13/h4-5,10H,1-3,6-9H2,(H,14,15,16)

IUPAC InChI key

UZDOXWRWKJXTPZ-UHFFFAOYSA-N
W5D

wwPDB Information

Atom count

36 (18 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2020-09-29

Last modified at

2020-12-11

Status

Released

Obsoleted

Not Assigned